REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKFEIYQDK AGEYRFRFKA SNGETMFSSE GYKAKASAIH AIESIKRNSA DATA SEQUENCE GADTVDLTTM TA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.397 4.480 -0.138 0.000 0.227 1 M C 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.343 32.600 -0.428 0.000 1.302 2 Y N -4.153 116.110 120.300 -0.061 0.000 2.662 2 Y HA 0.185 4.642 4.550 -0.155 0.000 0.334 2 Y C -2.482 173.404 175.900 -0.024 0.000 1.185 2 Y CA -0.917 57.092 58.100 -0.152 0.000 1.074 2 Y CB 0.667 38.898 38.460 -0.383 0.000 1.330 2 Y HN -0.420 7.592 8.280 -0.447 0.000 0.458 3 K N -2.630 117.873 120.400 0.171 0.000 2.614 3 K HA 0.178 4.741 4.320 0.404 0.000 0.293 3 K C -2.632 174.096 176.600 0.213 0.000 1.045 3 K CA -1.267 55.176 56.287 0.261 0.000 0.880 3 K CB 2.048 34.663 32.500 0.191 0.000 1.552 3 K HN 0.213 8.468 8.250 0.009 0.000 0.404 4 F N -0.400 119.758 119.950 0.348 0.000 2.371 4 F HA 0.600 5.596 4.527 0.383 -0.239 0.363 4 F C 0.387 176.309 175.800 0.203 0.000 1.122 4 F CA -0.605 57.567 58.000 0.286 0.000 1.129 4 F CB 1.191 40.276 39.000 0.142 0.000 1.173 4 F HN 0.113 8.708 8.300 0.492 0.000 0.489 5 E N 5.119 125.523 120.200 0.339 0.000 2.089 5 E HA 0.215 4.712 4.350 0.244 0.000 0.284 5 E C -1.101 175.729 176.600 0.383 0.000 1.023 5 E CA -1.099 55.475 56.400 0.291 0.000 0.819 5 E CB 1.091 30.917 29.700 0.210 0.000 1.076 5 E HN 0.086 8.632 8.360 0.310 0.000 0.396 6 I N 5.787 126.542 120.570 0.308 0.000 2.297 6 I HA 0.142 4.606 4.170 0.237 -0.151 0.291 6 I C -0.725 175.530 176.117 0.231 0.000 1.033 6 I CA -0.595 60.855 61.300 0.249 0.000 1.253 6 I CB 0.166 38.286 38.000 0.201 0.000 1.396 6 I HN 0.363 8.726 8.210 0.254 0.000 0.476 7 Y N 4.964 125.327 120.300 0.105 0.000 2.634 7 Y HA 0.442 4.995 4.550 0.004 0.000 0.340 7 Y C -2.767 173.070 175.900 -0.104 0.000 1.058 7 Y CA -2.827 55.276 58.100 0.004 0.000 1.081 7 Y CB 2.211 40.665 38.460 -0.010 0.000 1.295 7 Y HN 0.134 8.200 8.280 -0.357 0.000 0.487 8 Q N -1.550 118.142 119.800 -0.180 0.000 2.309 8 Q HA 0.170 4.338 4.340 -0.471 -0.111 0.264 8 Q C -1.353 174.622 176.000 -0.041 0.000 1.008 8 Q CA -1.744 53.812 55.803 -0.411 0.000 0.853 8 Q CB 2.608 30.758 28.738 -0.979 0.000 1.314 8 Q HN 0.013 8.265 8.270 -0.030 0.000 0.448 9 D N 2.718 123.103 120.400 -0.025 0.000 2.358 9 D HA 0.003 4.738 4.640 0.158 0.000 0.244 9 D C 1.324 177.626 176.300 0.003 0.000 1.163 9 D CA -0.229 53.812 54.000 0.068 0.000 0.945 9 D CB 2.281 43.121 40.800 0.065 0.000 1.152 9 D HN 0.200 8.367 8.370 -0.119 0.132 0.451 10 K N 3.038 123.447 120.400 0.015 0.000 2.173 10 K HA -0.263 4.055 4.320 -0.003 0.000 0.207 10 K C 0.865 177.466 176.600 0.001 0.000 1.046 10 K CA 2.038 58.326 56.287 0.003 0.000 0.929 10 K CB -0.711 31.791 32.500 0.004 0.000 0.720 10 K HN 0.352 8.619 8.250 0.029 0.000 0.453 11 A N -2.673 120.150 122.820 0.005 0.000 2.255 11 A HA -0.003 4.324 4.320 0.010 0.000 0.206 11 A C 0.633 178.223 177.584 0.009 0.000 1.193 11 A CA -0.337 51.706 52.037 0.009 0.000 0.794 11 A CB -0.645 18.363 19.000 0.013 0.000 0.794 11 A HN -0.520 7.896 8.150 0.010 -0.260 0.481 12 G N -0.655 108.139 108.800 -0.011 0.000 2.179 12 G HA2 -0.333 3.603 3.960 -0.067 0.000 0.257 12 G HA3 -0.333 3.648 3.960 0.035 0.000 0.257 12 G C -0.540 174.354 174.900 -0.010 0.000 1.010 12 G CA 0.215 45.306 45.100 -0.014 0.000 0.736 12 G HN -0.154 7.922 8.290 -0.021 0.202 0.513 13 E N 1.158 121.331 120.200 -0.044 0.000 1.963 13 E HA 0.128 4.522 4.350 0.074 0.000 0.274 13 E C -0.612 175.935 176.600 -0.089 0.000 1.061 13 E CA -1.725 54.672 56.400 -0.005 0.000 0.847 13 E CB 0.017 29.717 29.700 0.000 0.000 1.083 13 E HN -0.685 7.624 8.360 -0.052 0.019 0.402 14 Y N 5.306 125.589 120.300 -0.028 0.000 2.721 14 Y HA -0.195 4.456 4.550 -0.078 -0.148 0.329 14 Y C 0.418 176.261 175.900 -0.094 0.000 1.211 14 Y CA 3.030 61.101 58.100 -0.049 0.000 1.512 14 Y CB -0.129 38.336 38.460 0.008 0.000 1.249 14 Y HN -0.199 8.283 8.280 0.336 0.000 0.549 15 R N 0.998 121.407 120.500 -0.152 0.000 2.766 15 R HA 0.386 4.710 4.340 -0.165 -0.082 0.270 15 R C -2.085 174.042 176.300 -0.289 0.000 1.035 15 R CA -0.852 55.061 56.100 -0.311 0.000 0.911 15 R CB 5.276 35.262 30.300 -0.523 0.000 1.243 15 R HN 0.648 8.792 8.270 -0.210 0.000 0.460 16 F N -4.514 115.302 119.950 -0.224 0.000 2.596 16 F HA 0.928 5.582 4.527 -0.108 -0.191 0.311 16 F C -1.887 173.865 175.800 -0.080 0.000 1.116 16 F CA -2.098 55.858 58.000 -0.072 0.000 0.957 16 F CB 3.830 42.888 39.000 0.096 0.000 1.250 16 F HN 0.494 8.404 8.300 -0.651 0.000 0.444 17 R N -1.151 119.441 120.500 0.154 0.000 2.782 17 R HA 0.669 4.732 4.340 -0.674 -0.127 0.258 17 R C -2.271 173.991 176.300 -0.064 0.000 1.055 17 R CA -1.836 54.164 56.100 -0.166 0.000 1.065 17 R CB 3.462 33.777 30.300 0.026 0.000 1.172 17 R HN 0.527 9.007 8.270 0.350 0.000 0.510 18 F N 0.527 120.177 119.950 -0.501 0.000 2.551 18 F HA 0.831 5.293 4.527 -0.451 -0.206 0.316 18 F C -1.847 173.822 175.800 -0.218 0.000 1.089 18 F CA -2.832 54.933 58.000 -0.392 0.000 0.915 18 F CB 4.234 43.049 39.000 -0.309 0.000 1.186 18 F HN -0.172 7.833 8.300 -0.490 0.000 0.456 19 K N 3.753 123.746 120.400 -0.678 0.000 2.419 19 K HA 0.597 4.839 4.320 -0.342 -0.127 0.246 19 K C -0.987 175.118 176.600 -0.825 0.000 1.037 19 K CA -3.185 52.784 56.287 -0.529 0.000 0.982 19 K CB 1.895 34.246 32.500 -0.247 0.000 1.283 19 K HN -0.239 7.573 8.250 -0.730 0.000 0.500 20 A N -2.145 120.410 122.820 -0.442 0.000 2.479 20 A HA 0.495 4.321 4.320 -0.824 0.000 0.296 20 A C 0.060 177.617 177.584 -0.046 0.000 1.121 20 A CA -1.339 50.452 52.037 -0.410 0.000 0.743 20 A CB 1.871 20.692 19.000 -0.298 0.000 1.323 20 A HN -0.289 7.699 8.150 -0.269 0.000 0.415 21 S N -1.311 114.472 115.700 0.140 0.000 2.420 21 S HA -0.275 4.546 4.470 0.232 -0.212 0.237 21 S C 0.558 175.187 174.600 0.049 0.000 1.023 21 S CA 2.093 60.403 58.200 0.185 0.000 0.991 21 S CB 0.052 63.369 63.200 0.194 0.000 0.792 21 S HN 0.386 8.728 8.310 0.053 0.000 0.488 22 N N -0.991 117.712 118.700 0.004 0.000 2.362 22 N HA -0.015 4.722 4.740 -0.005 0.000 0.204 22 N C 0.164 175.658 175.510 -0.027 0.000 1.166 22 N CA -0.244 52.798 53.050 -0.013 0.000 0.831 22 N CB -0.916 37.559 38.487 -0.021 0.000 1.008 22 N HN -0.529 7.810 8.380 -0.015 0.032 0.472 23 G N 1.151 109.934 108.800 -0.030 0.000 2.314 23 G HA2 -0.492 3.444 3.960 -0.040 0.000 0.292 23 G HA3 -0.492 3.450 3.960 -0.031 0.000 0.292 23 G C -1.449 173.416 174.900 -0.057 0.000 1.059 23 G CA 0.594 45.670 45.100 -0.040 0.000 0.982 23 G HN -0.021 8.061 8.290 -0.016 0.198 0.505 24 E N -1.415 118.735 120.200 -0.083 0.000 2.292 24 E HA 0.287 4.594 4.350 -0.072 0.000 0.272 24 E C -1.240 175.288 176.600 -0.121 0.000 0.881 24 E CA -1.838 54.511 56.400 -0.085 0.000 0.754 24 E CB 3.949 33.608 29.700 -0.068 0.000 1.201 24 E HN -0.690 7.609 8.360 -0.101 0.000 0.425 25 T N 4.267 118.762 114.554 -0.099 0.000 2.907 25 T HA 0.081 4.525 4.350 -0.149 -0.183 0.298 25 T C 0.231 174.894 174.700 -0.061 0.000 1.017 25 T CA 1.417 63.456 62.100 -0.101 0.000 1.118 25 T CB 0.648 69.468 68.868 -0.080 0.000 0.948 25 T HN 0.334 8.526 8.240 -0.079 0.000 0.531 26 M N 4.442 124.025 119.600 -0.027 0.000 2.329 26 M HA 0.250 4.749 4.480 0.033 0.000 0.281 26 M C -0.888 175.539 176.300 0.212 0.000 1.088 26 M CA 0.319 55.657 55.300 0.063 0.000 1.108 26 M CB 1.258 33.881 32.600 0.038 0.000 1.657 26 M HN 0.389 8.648 8.290 -0.053 0.000 0.579 27 F N -2.749 117.240 119.950 0.064 0.000 2.686 27 F HA 0.479 5.035 4.527 0.048 0.000 0.311 27 F C -2.690 173.165 175.800 0.093 0.000 1.128 27 F CA -1.288 56.758 58.000 0.076 0.000 0.946 27 F CB 2.264 41.319 39.000 0.092 0.000 1.336 27 F HN -0.691 7.676 8.300 0.110 0.000 0.457 28 S N 1.562 117.260 115.700 -0.003 0.000 2.536 28 S HA 0.291 4.654 4.470 -0.402 -0.134 0.287 28 S C -1.078 173.548 174.600 0.044 0.000 1.101 28 S CA -1.232 56.890 58.200 -0.129 0.000 0.950 28 S CB 1.235 64.451 63.200 0.027 0.000 1.056 28 S HN 0.013 8.462 8.310 0.232 0.000 0.481 29 S N 6.067 121.659 115.700 -0.179 0.000 2.758 29 S HA 0.331 4.839 4.470 0.063 0.000 0.292 29 S C -0.491 174.008 174.600 -0.167 0.000 1.131 29 S CA -0.915 57.182 58.200 -0.173 0.000 0.997 29 S CB 2.182 64.936 63.200 -0.743 0.000 1.111 29 S HN 0.204 8.283 8.310 -0.385 0.000 0.552 30 E N -0.659 119.483 120.200 -0.097 0.000 2.435 30 E HA -0.057 4.276 4.350 -0.028 0.000 0.195 30 E C 1.032 177.625 176.600 -0.012 0.000 1.029 30 E CA 0.547 56.930 56.400 -0.028 0.000 0.865 30 E CB 0.142 29.863 29.700 0.035 0.000 0.833 30 E HN 0.077 8.396 8.360 -0.069 0.000 0.510 31 G N -1.937 106.825 108.800 -0.062 0.000 2.189 31 G HA2 -0.314 3.771 3.960 0.209 0.000 0.267 31 G HA3 -0.314 3.894 3.960 0.125 -0.174 0.267 31 G C 0.114 175.212 174.900 0.330 0.000 0.975 31 G CA 0.708 45.893 45.100 0.141 0.000 0.644 31 G HN 0.207 8.284 8.290 -0.250 0.063 0.537 32 Y N -2.605 117.748 120.300 0.089 0.000 2.738 32 Y HA -0.520 4.067 4.550 0.062 0.000 0.480 32 Y C -0.766 175.163 175.900 0.049 0.000 1.246 32 Y CA 3.161 61.309 58.100 0.081 0.000 2.651 32 Y CB -1.116 37.416 38.460 0.119 0.000 0.998 32 Y HN 0.143 8.438 8.280 0.218 0.115 0.546 33 K N -2.166 118.275 120.400 0.069 0.000 3.148 33 K HA -0.026 4.265 4.320 -0.048 0.000 0.219 33 K C -2.080 174.526 176.600 0.010 0.000 2.206 33 K CA 0.530 56.792 56.287 -0.041 0.000 1.506 33 K CB 2.085 34.482 32.500 -0.171 0.000 2.496 33 K HN -0.169 8.114 8.250 0.190 0.082 0.570 34 A N -2.605 120.213 122.820 -0.004 0.000 2.535 34 A HA 0.363 4.550 4.320 -0.220 0.000 0.296 34 A C -1.278 176.213 177.584 -0.155 0.000 1.248 34 A CA -0.751 51.185 52.037 -0.168 0.000 0.686 34 A CB 1.283 20.150 19.000 -0.221 0.000 1.315 34 A HN -0.348 7.829 8.150 0.045 0.000 0.460 35 K N -0.534 119.613 120.400 -0.421 0.000 2.025 35 K HA -0.351 4.000 4.320 0.050 0.000 0.207 35 K C 1.609 178.189 176.600 -0.033 0.000 1.049 35 K CA 3.544 59.736 56.287 -0.158 0.000 0.933 35 K CB -0.186 32.177 32.500 -0.229 0.000 0.714 35 K HN 0.359 8.169 8.250 -0.734 0.000 0.438 36 A N -1.352 121.425 122.820 -0.072 0.000 1.940 36 A HA -0.224 4.118 4.320 0.035 0.000 0.219 36 A C 1.806 179.402 177.584 0.020 0.000 1.176 36 A CA 3.100 55.125 52.037 -0.020 0.000 0.631 36 A CB -1.192 17.758 19.000 -0.084 0.000 0.814 36 A HN 0.389 8.453 8.150 -0.143 0.000 0.446 37 S N -1.667 114.047 115.700 0.023 0.000 2.406 37 S HA -0.272 4.285 4.470 0.146 0.000 0.228 37 S C 2.245 176.984 174.600 0.232 0.000 1.020 37 S CA 3.298 61.598 58.200 0.167 0.000 0.965 37 S CB -0.551 62.770 63.200 0.202 0.000 0.798 37 S HN 0.089 8.374 8.310 -0.020 0.013 0.488 38 A N 3.394 126.324 122.820 0.183 0.000 1.855 38 A HA -0.239 4.397 4.320 0.402 -0.075 0.215 38 A C 2.014 179.536 177.584 -0.104 0.000 1.191 38 A CA 2.971 55.127 52.037 0.199 0.000 0.613 38 A CB -0.688 18.474 19.000 0.270 0.000 0.829 38 A HN -0.363 7.726 8.150 0.131 0.140 0.442 39 I N -1.453 119.081 120.570 -0.059 0.000 2.163 39 I HA -0.611 3.402 4.170 -0.263 0.000 0.243 39 I C 2.005 178.026 176.117 -0.159 0.000 1.085 39 I CA 3.941 65.157 61.300 -0.140 0.000 1.347 39 I CB -0.598 37.379 38.000 -0.040 0.000 1.044 39 I HN -0.146 8.076 8.210 0.020 0.000 0.408 40 H N -0.525 118.461 119.070 -0.140 0.000 2.387 40 H HA -0.351 4.324 4.556 -0.128 -0.195 0.299 40 H C 2.212 177.417 175.328 -0.205 0.000 1.099 40 H CA 3.615 59.586 56.048 -0.128 0.000 1.315 40 H CB 0.196 29.933 29.762 -0.043 0.000 1.380 40 H HN -0.501 7.907 8.280 0.213 0.000 0.513 41 A N -0.725 122.019 122.820 -0.127 0.000 1.858 41 A HA -0.251 3.916 4.320 -0.256 0.000 0.216 41 A C 2.187 179.531 177.584 -0.399 0.000 1.190 41 A CA 2.906 54.800 52.037 -0.240 0.000 0.617 41 A CB -0.425 18.544 19.000 -0.051 0.000 0.827 41 A HN -0.348 7.778 8.150 -0.039 0.000 0.443 42 I N -2.204 117.945 120.570 -0.702 0.000 2.423 42 I HA -0.594 2.927 4.170 -1.081 0.000 0.254 42 I C 1.921 177.701 176.117 -0.561 0.000 1.151 42 I CA 3.801 64.551 61.300 -0.917 0.000 1.421 42 I CB -0.437 36.895 38.000 -1.114 0.000 1.079 42 I HN -0.197 7.574 8.210 -0.732 0.000 0.431 43 E N -0.673 119.294 120.200 -0.387 0.000 2.110 43 E HA -0.312 3.878 4.350 -0.266 0.000 0.193 43 E C 2.095 178.558 176.600 -0.228 0.000 0.988 43 E CA 2.779 59.008 56.400 -0.285 0.000 0.804 43 E CB -0.533 28.992 29.700 -0.292 0.000 0.745 43 E HN -0.034 7.955 8.360 -0.371 0.148 0.458 44 S N -1.454 114.114 115.700 -0.220 0.000 2.387 44 S HA -0.252 4.138 4.470 -0.132 0.000 0.230 44 S C 1.503 176.012 174.600 -0.151 0.000 1.035 44 S CA 3.250 61.352 58.200 -0.163 0.000 1.014 44 S CB 0.109 63.218 63.200 -0.152 0.000 0.836 44 S HN -0.459 7.623 8.310 -0.241 0.084 0.466 45 I N -0.484 119.960 120.570 -0.209 0.000 2.252 45 I HA -0.289 3.819 4.170 -0.102 0.000 0.245 45 I C 1.774 177.830 176.117 -0.102 0.000 1.102 45 I CA 1.851 63.056 61.300 -0.158 0.000 1.385 45 I CB -0.890 36.972 38.000 -0.231 0.000 1.064 45 I HN -0.569 7.324 8.210 -0.294 0.140 0.414 46 K N -1.728 118.591 120.400 -0.136 0.000 2.280 46 K HA -0.221 4.084 4.320 -0.025 0.000 0.202 46 K C 1.839 178.408 176.600 -0.051 0.000 1.047 46 K CA 1.410 57.653 56.287 -0.074 0.000 0.942 46 K CB -0.986 31.454 32.500 -0.099 0.000 0.739 46 K HN -0.373 7.750 8.250 -0.212 0.000 0.457 47 R N -1.809 118.652 120.500 -0.066 0.000 2.056 47 R HA -0.134 4.177 4.340 -0.048 0.000 0.227 47 R C 1.067 177.350 176.300 -0.029 0.000 1.149 47 R CA 1.778 57.847 56.100 -0.051 0.000 0.937 47 R CB -0.038 30.226 30.300 -0.061 0.000 0.835 47 R HN -0.599 7.444 8.270 -0.089 0.173 0.430 48 N N -4.444 114.239 118.700 -0.027 0.000 2.093 48 N HA 0.056 4.794 4.740 -0.004 0.000 0.226 48 N C -0.775 174.729 175.510 -0.010 0.000 1.388 48 N CA 0.416 53.458 53.050 -0.013 0.000 0.752 48 N CB 0.649 39.127 38.487 -0.015 0.000 1.240 48 N HN -0.357 8.001 8.380 -0.038 0.000 0.529 49 S N 3.305 118.996 115.700 -0.015 0.000 2.399 49 S HA -0.346 4.110 4.470 -0.022 0.000 0.231 49 S C 0.652 175.256 174.600 0.006 0.000 1.022 49 S CA 2.660 60.851 58.200 -0.015 0.000 0.983 49 S CB 0.181 63.365 63.200 -0.027 0.000 0.803 49 S HN -0.459 7.838 8.310 -0.021 0.000 0.480 50 A N -2.556 120.280 122.820 0.027 0.000 2.070 50 A HA -0.135 4.218 4.320 0.056 0.000 0.220 50 A C 1.171 178.776 177.584 0.034 0.000 1.159 50 A CA 1.657 53.723 52.037 0.048 0.000 0.656 50 A CB -0.170 18.875 19.000 0.074 0.000 0.800 50 A HN 0.300 8.467 8.150 0.027 0.000 0.453 51 G N -3.118 105.693 108.800 0.020 0.000 3.044 51 G HA2 0.105 4.076 3.960 0.017 0.000 0.223 51 G HA3 0.105 4.072 3.960 0.011 0.000 0.223 51 G C -0.637 174.265 174.900 0.005 0.000 1.123 51 G CA -0.748 44.360 45.100 0.013 0.000 0.765 51 G HN -0.406 7.741 8.290 0.015 0.153 0.546 52 A N 0.066 122.886 122.820 -0.001 0.000 2.466 52 A HA -0.165 4.150 4.320 -0.010 0.000 0.238 52 A C -0.513 177.067 177.584 -0.007 0.000 1.074 52 A CA 0.113 52.145 52.037 -0.009 0.000 0.774 52 A CB 0.270 19.259 19.000 -0.018 0.000 1.015 52 A HN -0.645 7.363 8.150 0.000 0.142 0.498 53 D N 0.206 120.601 120.400 -0.009 0.000 2.344 53 D HA -0.112 4.525 4.640 -0.004 0.000 0.244 53 D C 0.045 176.338 176.300 -0.011 0.000 1.134 53 D CA 0.464 54.460 54.000 -0.008 0.000 0.930 53 D CB 0.902 41.698 40.800 -0.007 0.000 1.175 53 D HN 0.011 8.375 8.370 -0.011 0.000 0.437 54 T N 3.227 117.775 114.554 -0.009 0.000 2.963 54 T HA 0.206 4.545 4.350 -0.018 0.000 0.343 54 T C -0.480 174.214 174.700 -0.010 0.000 1.146 54 T CA -0.306 61.787 62.100 -0.012 0.000 1.016 54 T CB 0.866 69.729 68.868 -0.009 0.000 1.046 54 T HN 0.038 8.275 8.240 -0.006 0.000 0.496 55 V N 6.295 126.202 119.914 -0.012 0.000 2.407 55 V HA 0.064 4.180 4.120 -0.007 0.000 0.278 55 V C -0.632 175.457 176.094 -0.010 0.000 1.037 55 V CA -0.205 62.090 62.300 -0.009 0.000 0.900 55 V CB 0.848 32.665 31.823 -0.009 0.000 0.983 55 V HN 0.247 8.428 8.190 -0.015 0.000 0.459 56 D N 7.664 128.060 120.400 -0.007 0.000 2.359 56 D HA 0.116 4.751 4.640 -0.007 0.000 0.230 56 D C 0.184 176.482 176.300 -0.004 0.000 1.118 56 D CA -0.544 53.453 54.000 -0.006 0.000 0.844 56 D CB 1.219 42.017 40.800 -0.004 0.000 1.059 56 D HN 0.250 8.617 8.370 -0.005 0.000 0.493 57 L N 4.984 126.205 121.223 -0.004 0.000 2.179 57 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 57 L C 1.381 178.250 176.870 -0.001 0.000 1.096 57 L CA 1.339 56.178 54.840 -0.002 0.000 0.779 57 L CB 0.251 42.309 42.059 -0.002 0.000 0.922 57 L HN 0.554 8.781 8.230 -0.005 0.000 0.443 58 T N -2.840 111.713 114.554 -0.001 0.000 3.194 58 T HA -0.134 4.217 4.350 0.001 0.000 0.251 58 T C 1.508 176.208 174.700 0.001 0.000 1.132 58 T CA 1.559 63.660 62.100 0.001 0.000 1.028 58 T CB -0.690 68.179 68.868 0.001 0.000 0.976 58 T HN -0.451 7.843 8.240 -0.002 -0.055 0.535 59 T N 1.404 115.958 114.554 0.000 0.000 2.904 59 T HA -0.133 4.218 4.350 0.001 0.000 0.267 59 T C 0.649 175.349 174.700 0.001 0.000 1.059 59 T CA 1.988 64.088 62.100 0.000 0.000 1.137 59 T CB 0.236 69.104 68.868 0.000 0.000 0.879 59 T HN -0.407 7.829 8.240 -0.000 0.004 0.467 60 M N 2.747 122.347 119.600 0.001 0.000 2.236 60 M HA 0.184 4.664 4.480 0.001 0.000 0.228 60 M C -1.360 174.940 176.300 0.001 0.000 0.906 60 M CA -0.645 54.656 55.300 0.001 0.000 0.761 60 M CB 1.172 33.773 32.600 0.001 0.000 1.439 60 M HN -0.765 7.525 8.290 0.000 0.000 0.394 61 T N 3.341 117.896 114.554 0.002 0.000 2.937 61 T HA -0.146 4.305 4.350 0.002 -0.100 0.316 61 T C 0.312 175.014 174.700 0.002 0.000 1.079 61 T CA 1.047 63.148 62.100 0.002 0.000 1.131 61 T CB 0.582 69.452 68.868 0.003 0.000 1.000 61 T HN -0.148 8.093 8.240 0.002 0.000 0.549 62 A N 0.000 122.822 122.820 0.003 0.000 0.000 62 A HA 0.000 4.322 4.320 0.003 0.000 0.000 62 A CA 0.000 52.039 52.037 0.003 0.000 0.000 62 A CB 0.000 19.002 19.000 0.003 0.000 0.000 62 A HN 0.000 8.152 8.150 0.003 0.000 0.000